2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one

C21H32N6O2 — CID 129323681

IUPAC2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
SMILESCCn1nc(C)c(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C
InChIInChI=1S/C21H32N6O2/c1-4-26-17(3)20(16(2)23-26)15-24-7-5-6-18(14-24)27-21(28)12-19(13-22-27)25-8-10-29-11-9-25/h12-13,18H,4-11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyDBNHCVCQYYJAEZ-SFHVURJKSA-N
MW400.53 g/mol
LogP1.75
Rot. Bonds5

About 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one

2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one (PubChem CID 129323681) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
PubChem CID129323681
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
SMILESCCn1nc(C)c(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C
InChIInChI=1S/C21H32N6O2/c1-4-26-17(3)20(16(2)23-26)15-24-7-5-6-18(14-24)27-21(28)12-19(13-22-27)25-8-10-29-11-9-25/h12-13,18H,4-11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyDBNHCVCQYYJAEZ-SFHVURJKSA-N
XLogP1.75
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(azetidin-1-yl)-2-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 128968445
2-[(3S)-1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129323592
2-[(3R)-1-(1H-indazol-6-ylmethyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129324949
2-[(3R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129325104
2-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 128971642
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128991314
2-[1-(2,2-dimethylpropyl)piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128971692
[(3S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 97332169
2-[(3R)-1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129324382
3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129323874
2-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]pyrazine
CID 110226287
5-(4-hydroxypiperidin-1-yl)-2-[(3S)-1-(quinolin-2-ylmethyl)piperidin-3-yl]pyridazin-3-one
CID 129324498

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one (CID 129323681) is 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one is CCn1nc(C)c(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C.
What is the InChIKey of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
The InChIKey is DBNHCVCQYYJAEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-4-26-17(3)20(16(2)23-26)15-24-7-5-6-18(14-24)27-21(28)12-19(13-22-27)25-8-10-29-11-9-25/h12-13,18H,4-11,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one has a molecular weight of 400.53 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 129323681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).